caa a22 4500 475758927 CHVBK 20180406123545.0 cr unu---uuuuu 170329e20000601xx s 000 0 eng 10.1007/BF02494879 doi (NATIONALLICENCE)springer-10.1007/BF02494879 Interaction of O+ ion with water molecules: A quantum-chemical study [Elektronische Daten] [G. Lyubimova, A. Shestakov] The interaction of O+ ion with several (from one to four) water molecules was studied by theab initio (UMP4/4-31G*) and semiempirical (AM1) quantum-chemical methods. It was found that the energy of binding the O+ ion to the first water molecule is appreciably higher than those of binding to the subsequent water molecules. In the complex with a water molecule, whose structure corresponds to that of water oxide, the O+ ion retains high reactivity. The barrier to the transfer of O+ ion to another water molecule is much lower than the barrier to analogous transfer of O atom from the molecule of water oxide, despite the lower dissociation energy of the H2O−O bond. Consideration of subsequent interactions with water molecules leads to an increase in the barrier to the transfer of O+ ion. The doublet and quadruplet excited states of the O++2 H2O system were also studied. In these cases, the formation energies are well described by the ion-dipole model. Kluwer Academic/Plenum Publishers, 2000 oxygen radical cation nationallicence water nationallicence transfer reaction nationallicence quantum-chemical calculations nationallicence Lyubimova G. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut Shestakov A. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 976-983 1066-5285 49:6<976 2000 49 11172 https://doi.org/10.1007/BF02494879 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494879 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lyubimova G. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut NATIONALLICENCE 700 1- Shestakov A. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 976-983 1066-5285 49:6<976 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer